MMsINC Database Search


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MMsINC code: MMs00871944

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCC(C)C)-c1ccccc1C

InChI:

InChI=1/C16H21N3O2/c1-11(2)10-17-14(20)8-9-15-18-16(19-21-15)13-7-5-4-6-12(13)3/h4-7,11H,8-10H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7694 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -4.47792	SlogP: 2.74979	Reactive groups: 0

Topological Properties
Globularity: 0.0431361	Sterimol/B1: 1.969	Sterimol/B2: 3.41213	Sterimol/B3: 4.23086
Sterimol/B4: 6.81742	Sterimol/L: 18.7356

Surface and Volume Properties
Accessible surface: 576.279	Positive charged surface: 377.355	Negative charged surface: 198.924	Volume: 290.875
Hydrophobic surface: 458.268	Hydrophilic surface: 118.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.